5-[(but-2-ynoylamino)methyl]-2-chloro-N-[1-[4-(trifluoromethyl)phenyl]indazol-4-yl]benzamide

C26H18ClF3N4O2 — CID 168968091

IUPAC5-[(but-2-ynoylamino)methyl]-2-chloro-N-[1-[4-(trifluoromethyl)phenyl]indazol-4-yl]benzamide
SMILESCC#CC(=O)NCc1ccc(Cl)c(C(=O)Nc2cccc3c2cnn3-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C26H18ClF3N4O2/c1-2-4-24(35)31-14-16-7-12-21(27)19(13-16)25(36)33-22-5-3-6-23-20(22)15-32-34(23)18-10-8-17(9-11-18)26(28,29)30/h3,5-13,15H,14H2,1H3,(H,31,35)(H,33,36)
InChIKeyNNUNOYFKQPUBFP-UHFFFAOYSA-N
MW510.90 g/mol
LogP5.59
Rot. Bonds5

About 5-[(but-2-ynoylamino)methyl]-2-chloro-N-[1-[4-(trifluoromethyl)phenyl]indazol-4-yl]benzamide

5-[(but-2-ynoylamino)methyl]-2-chloro-N-[1-[4-(trifluoromethyl)phenyl]indazol-4-yl]benzamide (PubChem CID 168968091) has the molecular formula C26H18ClF3N4O2 and a molecular weight of 510.90 g/mol. Its IUPAC name is 5-[(but-2-ynoylamino)methyl]-2-chloro-N-[1-[4-(trifluoromethyl)phenyl]indazol-4-yl]benzamide.

Molecular Properties

Compound Name5-[(but-2-ynoylamino)methyl]-2-chloro-N-[1-[4-(trifluoromethyl)phenyl]indazol-4-yl]benzamide
PubChem CID168968091
Molecular FormulaC26H18ClF3N4O2
Molecular Weight510.90 g/mol
Exact Mass510.11
IUPAC Name5-[(but-2-ynoylamino)methyl]-2-chloro-N-[1-[4-(trifluoromethyl)phenyl]indazol-4-yl]benzamide
SMILESCC#CC(=O)NCc1ccc(Cl)c(C(=O)Nc2cccc3c2cnn3-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C26H18ClF3N4O2/c1-2-4-24(35)31-14-16-7-12-21(27)19(13-16)25(36)33-22-5-3-6-23-20(22)15-32-34(23)18-10-8-17(9-11-18)26(28,29)30/h3,5-13,15H,14H2,1H3,(H,31,35)(H,33,36)
InChIKeyNNUNOYFKQPUBFP-UHFFFAOYSA-N
XLogP5.59
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.90
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-[(butanoylamino)methyl]-2-chloro-N-[1-[4-(trifluoromethyl)phenyl]indazol-4-yl]benzamide
CID 168968124
2-chloro-N-[1-(4-chlorophenyl)indazol-4-yl]-5-[[(2-methoxyacetyl)amino]methyl]benzamide
CID 168968066
2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-(6-methyl-3-pyridinyl)indazol-4-yl]benzamide
CID 168968152
2-chloro-N-[1-(6-cyano-3-pyridinyl)indazol-4-yl]-5-[(2,2-dimethylpropanoylamino)methyl]benzamide
CID 168968017
tert-butyl N-[[4-chloro-3-[[1-[3-(trifluoromethoxy)phenyl]indazol-4-yl]carbamoyl]phenyl]methyl]carbamate
CID 168967980
2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-(5-methyl-3-pyridinyl)indazol-4-yl]benzamide
CID 168968324
2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-(3-methoxyphenyl)indazol-4-yl]benzamide
CID 168968275
2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]indazol-4-yl]benzamide
CID 168967958
2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-(6-methoxy-3-pyridinyl)indazol-4-yl]benzamide
CID 168968273
2-chloro-N-(1-propan-2-ylindazol-4-yl)-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]benzamide
CID 168967987
2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]-N-[1-[2-methyl-4-(trifluoromethoxy)phenyl]indazol-4-yl]benzamide
CID 168968310
2-chloro-N-[1-(4-chlorophenyl)indazol-4-yl]-5-[(cyclopropylsulfonylamino)methyl]benzamide
CID 168968053

Frequently Asked Questions

What is the IUPAC name of 5-[(but-2-ynoylamino)methyl]-2-chloro-N-[1-[4-(trifluoromethyl)phenyl]indazol-4-yl]benzamide?
The IUPAC name of 5-[(but-2-ynoylamino)methyl]-2-chloro-N-[1-[4-(trifluoromethyl)phenyl]indazol-4-yl]benzamide (CID 168968091) is 5-[(but-2-ynoylamino)methyl]-2-chloro-N-[1-[4-(trifluoromethyl)phenyl]indazol-4-yl]benzamide.
What is the SMILES notation for 5-[(but-2-ynoylamino)methyl]-2-chloro-N-[1-[4-(trifluoromethyl)phenyl]indazol-4-yl]benzamide?
The canonical SMILES for 5-[(but-2-ynoylamino)methyl]-2-chloro-N-[1-[4-(trifluoromethyl)phenyl]indazol-4-yl]benzamide is CC#CC(=O)NCc1ccc(Cl)c(C(=O)Nc2cccc3c2cnn3-c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 5-[(but-2-ynoylamino)methyl]-2-chloro-N-[1-[4-(trifluoromethyl)phenyl]indazol-4-yl]benzamide?
The InChIKey is NNUNOYFKQPUBFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClF3N4O2/c1-2-4-24(35)31-14-16-7-12-21(27)19(13-16)25(36)33-22-5-3-6-23-20(22)15-32-34(23)18-10-8-17(9-11-18)26(28,29)30/h3,5-13,15H,14H2,1H3,(H,31,35)(H,33,36).
What are the key properties of 5-[(but-2-ynoylamino)methyl]-2-chloro-N-[1-[4-(trifluoromethyl)phenyl]indazol-4-yl]benzamide?
5-[(but-2-ynoylamino)methyl]-2-chloro-N-[1-[4-(trifluoromethyl)phenyl]indazol-4-yl]benzamide has a molecular weight of 510.90 g/mol, XLogP of 5.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(but-2-ynoylamino)methyl]-2-chloro-N-[1-[4-(trifluoromethyl)phenyl]indazol-4-yl]benzamide is sourced from PubChem (CID 168968091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).